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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: B2PLYP=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B2PLYP=FULL/3-21G
 hartrees
Energy at 0K-793.274941
Energy at 298.15K-793.276790
HF Energy-793.230648
Nuclear repulsion energy77.414343
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULL/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 2463 2345 19.59      
2 A 821 782 0.72      
3 A 421 401 0.08      
4 A 320 304 31.43      
5 B 2464 2346 24.41      
6 B 803 765 1.33      

Unscaled Zero Point Vibrational Energy (zpe) 3645.6 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 3470.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/3-21G
ABC
4.63446 0.18785 0.18726

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.102 -0.055
S2 0.000 -1.102 -0.055
H3 0.975 1.345 0.876
H4 -0.975 -1.345 0.876

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.20361.36962.7931
S22.20362.79311.3696
H31.36962.79313.3213
H42.79311.36963.3213

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 100.208 S2 S1 H3 100.208
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability